GENERAL INFO

Title: 000038854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -680.366644282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1933 -2.0677 1.1330 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8313 -91.5518 -90.4522 7.0864 -4.7214 -2.5116

JOB |

Energies

Energy Value Units
SCF Done: -680.366667200 Eh
Zero-point correction 0.189418 Eh
Thermal correction to Energy 0.202215 Eh
Thermal correction to Enthalpy 0.203159 Eh
Thermal correction to Gibbs Free Energy 0.149930 Eh
Sum of electronic and zero-point Energies -680.177249 Eh
Sum of electronic and thermal Energies -680.164452 Eh
Sum of electronic and thermal Enthalpies -680.163508 Eh
Sum of electronic and thermal Free Energies -680.216737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2366 1.8352 1.3839 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2375 -92.7019 -89.7860 5.3094 5.4606 2.0870

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